CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100715_p0 (756)

Formula C₁₆H₂₅N₃O

MW 275.39

InChIKey KKKYQQPCVXNMJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.5352

PSA 58.36

MR 85.0771

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.57582

PM7_Total_Energy_ev -3156.83831

PM7_Electronic_Energy_ev -24161.82723

PM7_Dipole_Debye 4.37095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev 0.039

PM7_COSMO_Area_square_ang 323.47

PM7_COSMO_Volue_cubic_ang 364.58

PM7_Electron_Affinity_ev -0.039

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 9.065

PM7_Global_Hardness_ev 4.5325

PM7_Global_Softness_ev 0.2206287920573635

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -1.133125

PM7_Electrophilicity_ev 2.2274177881963597

OPENEYE_Name (2~{S})-4-amino-2-(benzylamino)-1-(1-piperidyl)butan-1-one

SMILES c1ccc(cc1)CNC(C(=O)N2CCCCC2)CCN

Canonical_SMILES NCC[C@@H](C(=O)N1CCCCC1)NCc1ccccc1

InChI 1/C16H25N3O/c17-10-9-15(16(20)19-11-5-2-6-12-19)18-13-14-7-3-1-4-8-14/h1,3-4,7-8,15,18H,2,5-6,9-13,17H2

InChI_3D 1S/C16H25N3O/c17-10-9-15(16(20)19-11-5-2-6-12-19)18-13-14-7-3-1-4-8-14/h1,3-4,7-8,15,18H,2,5-6,9-13,17H2/t15-/m0/s1

AuxInfo 1/0/N:1,8,2,3,9,10,4,5,14,15,11,12,13,6,16,7,18,19,17,20/E:(3,4)(5,6)(7,8)(11,12)/rA:45cCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s6;;s14;s7s14;s7s11s12;s15;s13s16;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;/rC:-3.6444,4.3764,0;-3.1469,3.5089,0;-3.1469,5.2439,0;-2.1417,3.5089,0;-2.1417,5.2439,0;-1.634,4.3764,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.634,4.3764,0;1.7321,4.0104,0;2.5981,4.5104,0;.866,3.5104,0;0,2.0104,0;3.4641,5.0104,0;.366,4.3764,0;-.866,3.5104,0;-4.1444,4.3764,0;-3.3975,3.0763,0;-3.3975,5.6766,0;-1.893,3.0752,0;-1.893,5.6777,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.634,3.8764,0;-.634,4.8764,0;1.9821,3.5774,0;1.4821,4.4434,0;2.3481,4.9434,0;2.8481,4.0774,0;1.116,3.0774,0;3.4641,5.5104,0;3.8971,4.7604,0;.616,4.8094,0;

Duplicates CHEMBL100715_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100715_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100715_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100715_p0.sdf

Formula	C₁₆H₂₅N₃O
MW	275.39
InChIKey	KKKYQQPCVXNMJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.5352
PSA	58.36
MR	85.0771
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.57582
PM7_Total_Energy_ev	-3156.83831
PM7_Electronic_Energy_ev	-24161.82723
PM7_Dipole_Debye	4.37095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	0.039
PM7_COSMO_Area_square_ang	323.47
PM7_COSMO_Volue_cubic_ang	364.58
PM7_Electron_Affinity_ev	-0.039
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	9.065
PM7_Global_Hardness_ev	4.5325
PM7_Global_Softness_ev	0.2206287920573635
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-1.133125
PM7_Electrophilicity_ev	2.2274177881963597
OPENEYE_Name	(2~{S})-4-amino-2-(benzylamino)-1-(1-piperidyl)butan-1-one
SMILES	c1ccc(cc1)CNC(C(=O)N2CCCCC2)CCN
Canonical_SMILES	NCC[C@@H](C(=O)N1CCCCC1)NCc1ccccc1
InChI	1/C16H25N3O/c17-10-9-15(16(20)19-11-5-2-6-12-19)18-13-14-7-3-1-4-8-14/h1,3-4,7-8,15,18H,2,5-6,9-13,17H2
InChI_3D	1S/C16H25N3O/c17-10-9-15(16(20)19-11-5-2-6-12-19)18-13-14-7-3-1-4-8-14/h1,3-4,7-8,15,18H,2,5-6,9-13,17H2/t15-/m0/s1
AuxInfo	1/0/N:1,8,2,3,9,10,4,5,14,15,11,12,13,6,16,7,18,19,17,20/E:(3,4)(5,6)(7,8)(11,12)/rA:45cCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s6;;s14;s7s14;s7s11s12;s15;s13s16;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;/rC:-3.6444,4.3764,0;-3.1469,3.5089,0;-3.1469,5.2439,0;-2.1417,3.5089,0;-2.1417,5.2439,0;-1.634,4.3764,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.634,4.3764,0;1.7321,4.0104,0;2.5981,4.5104,0;.866,3.5104,0;0,2.0104,0;3.4641,5.0104,0;.366,4.3764,0;-.866,3.5104,0;-4.1444,4.3764,0;-3.3975,3.0763,0;-3.3975,5.6766,0;-1.893,3.0752,0;-1.893,5.6777,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.634,3.8764,0;-.634,4.8764,0;1.9821,3.5774,0;1.4821,4.4434,0;2.3481,4.9434,0;2.8481,4.0774,0;1.116,3.0774,0;3.4641,5.5104,0;3.8971,4.7604,0;.616,4.8094,0;
Duplicates	CHEMBL100715_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100715_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100715_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100715_p0.sdf